36 results found Sort:

AspirinCode
papers-for-molecular-design-using-DL AspirinCode
97
703
gpl-3.0
27
List of Molecular and Material design using Generative AI and Deep Learning
gan rnn vae gnns lstm diffusion drug-design transformer generative-ai material-design prompt-learning molecular-design energy-based-model deep-generative-models reinforcement-learning score-based-generative-models
Created 2023-02-28
705 commits to main branch, last one a day ago
Mariewelt
OpenChem Mariewelt
114
684
mit
36
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
qsar pytorch drug-design deep-learning drug-discovery machine-learning predictive-modeling deep-neural-networks computational-biology computational-chemistry graph-convolutional-networks
Created 2018-07-10
444 commits to master branch, last one 2 years ago
datamol-io
datamol datamol-io
51
476
apache-2.0
16
Molecular Processing Made Easy.
rdkit python molecule molecules drug-design drug-discovery cheminformatics medicinal-chemistry
Created 2021-02-23
1,462 commits to main branch, last one 6 months ago
MolecularAI
REINVENT4 MolecularAI
95
387
apache-2.0
21
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
ai ml chemistry astrazeneca drug-design deep-learning denovo-design generative-ai drug-discovery cheminformatics neural-networks transfer-learning molecule-generation reinforcement-learning
Created 2023-10-20
158 commits to main branch, last one 14 days ago
chemosim-lab
ProLIF chemosim-lab
71
378
apache-2.0
14
Interaction Fingerprints for protein-ligand complexes and more
rdkit docking mdanalysis drug-design drug-discovery cheminformatics molecular-dynamics
Created 2020-01-08
186 commits to master branch, last one 2 days ago
arneschneuing
DiffSBDD arneschneuing
82
366
mit
14
A Euclidean diffusion model for structure-based drug design.
ddpm drug-design equivariance generative-model machine-learning graph-neural-networks
Created 2022-09-29
38 commits to main branch, last one 2 months ago
igashov
DiffLinker igashov
45
309
mit
6
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
drug-design equivariance diffusion-models machine-learning molecular-linker fragment-based-drug-discovery
Created 2022-09-28
48 commits to main branch, last one 8 months ago
EDAPINENUT
CBGBench EDAPINENUT
39
273
gpl-3.0
16
Official code repository of CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
benchmark drug-design generative-ai diffusion-models generative-model molecule-generation
Created 2024-06-16
100 commits to master branch, last one about a month ago
AngelRuizMoreno
Jupyter_Dock AngelRuizMoreno
68
260
mit
12
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
rdkit ledock protein py3dmol autodock openbabel mdanalysis drug-design autodock-vina drug-discovery cheminformatics drug-repurposing jupyter-notebook molecular-docking protein-structure computational-biology
Created 2021-09-10
29 commits to main branch, last one 2 years ago
guanjq
targetdiff guanjq
38
225
unknown
5
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
iclr2023 drug-design ai-for-science diffusion-models equivariant-networks
Created 2023-03-02
20 commits to main branch, last one about a year ago
forlilab
Meeko forlilab
50
212
lgpl-2.1
10
Interface for AutoDock, molecule parameterization
chemistry drug-design drug-discovery molecular-modeling drug-target-interactions
Created 2020-11-07
908 commits to release branch, last one about a month ago
mims-harvard
TxGNN mims-harvard
35
163
mit
6
TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design
drug-design therapeutics drug-discovery knowledge-graph precision-medicine graph-neural-networks geometric-deep-learning indications-and-warning
Created 2022-08-24
15 commits to main branch, last one 7 months ago
sandbox-quantum
Tangelo sandbox-quantum
30
115
other
7
A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
ft nisq quantum chemistry drug-design drug-discovery quantum-chemistry quantum-computing quantum-algorithms
Created 2021-03-04
437 commits to main branch, last one 3 months ago
LIYUESEN
druggpt LIYUESEN
14
107
gpl-3.0
4
DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
gpt drug-design huggingface drug-discovery large-language-models
Created 2023-05-03
88 commits to main branch, last one 2 months ago
futianfan
clinical-trial-outcome-prediction futianfan
30
104
unknown
2
benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, published in Cell Patterns 2022.
dataset benchmark drug-design therapeutics clinical-data deep-learning life-sciences clinical-trials drug-development machine-learning clinical-research benchmark-datasets dataset-generation graph-neural-networks clinical-research-data-warehouse
Created 2021-02-18
180 commits to main branch, last one about a year ago
Thinklab-SJTU
awesome-molecular-docking Thinklab-SJTU
6
96
mit
3
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
drugai awesome binding paper-list drug-design awesome-list deep-learning bioinformatics drug-discovery generative-model machine-learning molecular-docking optimal-transport molecular-dynamics protein-ligand-docking ai-aided-drug-discovery geometric-deep-learning drug-protein-interactions equivariant-representations protein-protein-interaction
Created 2022-12-10
34 commits to main branch, last one about a year ago
AstraZeneca
awesome-drug-pair-scoring AstraZeneca
14
89
apache-2.0
12
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
ddi gcn gnn drug decagon chemistry drug-design drug-synergy polypharmacy deep-learning deep-chemistry knowledge-graph drug-combination drug-repurposing machine-learning synergy-prediction relational-learning graph-neural-network drug-drug-interaction drug-target-interactions
Created 2021-03-28
214 commits to master branch, last one 2 years ago
asarigun
awesome-denovo-papers asarigun
11
85
unknown
5
Awesome De novo drugs design papers
gcn gans gnns paper drug-design deep-learning denovo-design drug-discovery cheminformatics diffusion-model neural-networks generative-model machine-learning target-based-drug deep-generative-models variational-autoencoder
Created 2022-05-06
27 commits to main branch, last one about a year ago
Dunni3
FlowMol Dunni3
5
79
mit
3
Mixed continous/categorical flow-matching model for de novo molecule generation.
drug-design flow-matching drug-discovery generative-model machine-learning computational-biology graph-neural-networks computational-chemistry
Created 2023-11-05
199 commits to main branch, last one 21 hours ago
cch1999
posecheck cch1999
9
75
mit
1
Pose checks for 3D Structure-based Drug Design methods
docking drug-design generative-model molecule-generation
Created 2023-09-24
86 commits to main branch, last one about a month ago
EDAPINENUT
ppflow EDAPINENUT
13
72
unknown
4
This repository is the official code source of PPFlow: Target-Aware Peptide Design with Torsional Flow Matching (ICML2024)
peptide drug-design flow-matching generative-ai generative-model
Created 2024-03-22
32 commits to main branch, last one 11 days ago
BALL-Project
ball BALL-Project
32
72
lgpl-2.1
12
The Biochemical Algorithms Library
c-plus-plus drug-design force-field chemoinformatics structural-biology computational-biology
Created 2015-02-19
13,967 commits to master branch, last one 2 years ago
futianfan
reinforced-genetic-algorithm futianfan
12
69
unknown
2
Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
drug-design drug-discovery genetic-algorithm molecule-generation reinforcement-learning
Created 2022-09-29
26 commits to main branch, last one about a year ago
jssweller
DrugHIVE jssweller
9
65
other
3
DrugHIVE: Structure-based drug design with a deep hierarchical generative model
python pytorch drug-design generative-ai drug-discovery ligand-receptor structure-based generative-model protein-structure hierarchical-models ligand-receptor-interaction structure-based-drug-design
Created 2023-10-06
7 commits to main branch, last one about a month ago
biocheming
watvina biocheming
13
53
other
4
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
watvina drug-design autodock-vina pharmacophore water-docking molecular-docking
Created 2021-10-29
537 commits to main branch, last one 3 days ago
SteshinSS
lohi_splitter SteshinSS
1
53
mit
3
Lo-Hi Splitter for Modern Splits of Molecular Datasets
drug drug-design drug-discovery virtual-screening molecular-generation
Created 2023-09-24
10 commits to main branch, last one 2 months ago
lucidrains
neural-plexer-pytorch lucidrains
3
51
mit
8
Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
drug-design deep-learning denoising-diffusion artificial-intelligence protein-ligand-interactions
Created 2023-04-04
3 commits to main branch, last one about a year ago
chao1224
ProteinDT chao1224
4
45
mit
6
A Text-guided Protein Design Framework, Nat Mach Intell 2025
llm protein ai4science drug-design protein-design protein-editing foundation-model protein-sequence protein-structure large-language-model
Created 2023-02-05
5 commits to main branch, last one 5 months ago
RyanZR
labodock RyanZR
9
42
mit
3
LABODOCK: A Colab-Based Molecular Docking Tools
plip drug-design google-colab autodock-vina cheminformatics molecular-docking virtual-screening
Created 2022-07-19
8 commits to main branch, last one about a year ago
DrugBud-Suite
DockM8 DrugBud-Suite
5
36
gpl-3.0
2
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
sbvs docking compchem drug-design drug-discovery cheminformatics molecular-docking virtual-screening molecular-modeling computational-chemistry protein-ligand-interactions cheminformatics-and-compchem
Created 2024-03-12
2,323 commits to main branch, last one 2 months ago